Chemical hydrodynamics of nuclear spin states
Chemical hydrodynamics of nuclear spin states
Quantum mechanical equations of motion are strictly linear in density operators, but equations describing chemical kinetics and hydrodynamics may be nonlinear in concentrations. This incompatibility is fundamental, but special cases can be handled—for example, in magnetic resonance where nuclear spin interactions may be too weak influence concentration dynamics. For isolated spins and first-order reactions, this is a well-researched topic, but time evolution of complex nuclear spin systems in the presence of second-order kinetics, diffusion, and flow has so far remained intractable. In this communication, we report a numerically stable formalism for time-domain description of nuclear spin dynamics and relaxation in the simultaneous presence of diffusion, flow, and second-order chemical reactions. As an illustration, we use Diels-Alder cycloaddition of acrylonitrile to cyclopentadiene in the presence of diffusion and flow in a microfluidic NMR probe (a finite element model with thousands of Voronoi cells) with a spatially localized stripline radio frequency coil.
Acharya, Anupama
63066c20-5920-4481-87f5-e5abaa419ca0
Said, Madhukar
f2d30600-0266-42b8-ac52-c1f1b33491ed
Barker, Sylwia
e43994fe-2f73-41c8-b197-f56a8e00ea5e
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Linclau, Bruno
19b9cacd-b8e8-4c65-af36-6352cade84ba
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
22 October 2025
Acharya, Anupama
63066c20-5920-4481-87f5-e5abaa419ca0
Said, Madhukar
f2d30600-0266-42b8-ac52-c1f1b33491ed
Barker, Sylwia
e43994fe-2f73-41c8-b197-f56a8e00ea5e
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Linclau, Bruno
19b9cacd-b8e8-4c65-af36-6352cade84ba
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Acharya, Anupama, Said, Madhukar, Barker, Sylwia, Utz, Marcel, Linclau, Bruno and Kuprov, Ilya
(2025)
Chemical hydrodynamics of nuclear spin states.
Science Advances, 11 (43).
(doi:10.1126/sciadv.ady9103).
Abstract
Quantum mechanical equations of motion are strictly linear in density operators, but equations describing chemical kinetics and hydrodynamics may be nonlinear in concentrations. This incompatibility is fundamental, but special cases can be handled—for example, in magnetic resonance where nuclear spin interactions may be too weak influence concentration dynamics. For isolated spins and first-order reactions, this is a well-researched topic, but time evolution of complex nuclear spin systems in the presence of second-order kinetics, diffusion, and flow has so far remained intractable. In this communication, we report a numerically stable formalism for time-domain description of nuclear spin dynamics and relaxation in the simultaneous presence of diffusion, flow, and second-order chemical reactions. As an illustration, we use Diels-Alder cycloaddition of acrylonitrile to cyclopentadiene in the presence of diffusion and flow in a microfluidic NMR probe (a finite element model with thousands of Voronoi cells) with a spatially localized stripline radio frequency coil.
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sciadv.ady9103
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Accepted/In Press date: 19 September 2025
Published date: 22 October 2025
Identifiers
Local EPrints ID: 507693
URI: http://eprints.soton.ac.uk/id/eprint/507693
ISSN: 2375-2548
PURE UUID: 27050a37-fbd1-4c47-95e4-d9a5c53d1f72
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Date deposited: 17 Dec 2025 17:42
Last modified: 18 Dec 2025 03:03
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Author:
Anupama Acharya
Author:
Madhukar Said
Author:
Sylwia Barker
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